 
C     $Id: egauss.F 17 2012-12-07 05:10:30Z wangsl2001@gmail.com $
c
c
c     ###################################################
c     ##  COPYRIGHT (C)  1994  by  Jay William Ponder  ##
c     ##              All Rights Reserved              ##
c     ###################################################
c
c     ############################################################
c     ##                                                        ##
c     ##  subroutine egauss  --  Gaussian van der Waals energy  ##
c     ##                                                        ##
c     ############################################################
c
c
c     "egauss" calculates the Gaussian expansion van der Waals
c     interaction energy
c
c
      subroutine egauss
      implicit none
      include 'sizes.i'
      include 'warp.i'
c
c
c     choose standard or potential energy smoothing version
c
      if (use_smooth) then
         call egauss0b
      else
         call egauss0a
      end if
      return
      end
c
c
c     ################################################################
c     ##                                                            ##
c     ##  subroutine egauss0a  --  double loop Gaussian vdw energy  ##
c     ##                                                            ##
c     ################################################################
c
c
c     "egauss0a" calculates the Gaussian expansion van der Waals
c     interaction energy using a pairwise double loop
c
c
      subroutine egauss0a
      implicit none
      include 'sizes.i'
      include 'atmtyp.i'
      include 'atoms.i'
      include 'couple.i'
      include 'energi.i'
      include 'group.i'
      include 'shunt.i'
      include 'usage.i'
      include 'vdw.i'
      include 'vdwpot.i'
      integer i,j,k,ii,kk
      integer iv,kv,it,kt
      integer iv14(maxatm)
      real*8 e,rik2,rdn
      real*8 eps,rad2,fgrp
      real*8 xi,yi,zi
      real*8 xr,yr,zr
      real*8 expcut
      real*8 expterm
      real*8 a(maxgauss)
      real*8 b(maxgauss)
      real*8 xred(maxatm)
      real*8 yred(maxatm)
      real*8 zred(maxatm)
      real*8 vscale(maxatm)
      logical proceed,iuse
c
c
c     zero out the van der Waals energy contribution
c
      ev = 0.0d0
c
c     zero out the array marking 1-4 vdw interactions
c
      do i = 1, n
         iv14(i) = 0
      end do
c
c     set cutoff distances and switching function coefficients
c
      call switch ('VDW')
      expcut = -50.0d0
c
c     apply any reduction factor to the atomic coordinates
c
      do k = 1, nvdw
         i = ivdw(k)
         iv = ired(i)
         rdn = kred(i)
         xred(i) = rdn*(x(i)-x(iv)) + x(iv)
         yred(i) = rdn*(y(i)-y(iv)) + y(iv)
         zred(i) = rdn*(z(i)-z(iv)) + z(iv)
      end do
c
c     find the van der Waals energy via double loop search
c
      do ii = 1, nvdw-1
         i = ivdw(ii)
         iv = ired(i)
         it = class(i)
         xi = xred(i)
         yi = yred(i)
         zi = zred(i)
         iuse = (use(i) .or. use(iv))
         do j = ii+1, nvdw
            vscale(ivdw(j)) = 1.0d0
         end do
         do j = 1, n12(i)
            vscale(i12(j,i)) = v2scale
         end do
         do j = 1, n13(i)
            vscale(i13(j,i)) = v3scale
         end do
         do j = 1, n14(i)
            vscale(i14(j,i)) = v4scale
            iv14(i14(j,i)) = i
         end do
         do j = 1, n15(i)
            vscale(i15(j,i)) = v5scale
         end do
c
c     decide whether to compute the current interaction
c
         do kk = ii+1, nvdw
            k = ivdw(kk)
            kv = ired(k)
            proceed = .true.
            if (use_group)  call groups (proceed,fgrp,i,k,0,0,0,0)
            if (proceed)  proceed = (iuse .or. use(k) .or. use(kv))
c
c     compute the energy contribution for this interaction
c
            if (proceed) then
               kt = class(k)
               xr = xi - xred(k)
               yr = yi - yred(k)
               zr = zi - zred(k)
               rik2 = xr*xr + yr*yr + zr*zr
c
c     check for an interaction distance less than the cutoff
c
               if (rik2 .le. off2) then
                  eps = epsilon(kt,it)
                  rad2 = radmin(kt,it)**2
                  if (iv14(k) .eq. i) then
                     eps = epsilon4(kt,it)
                     rad2 = radmin4(kt,it)**2
                  end if
                  eps = eps * vscale(k)
                  do j = 1, ngauss
                     a(j) = igauss(1,j) * eps
                     b(j) = igauss(2,j) / rad2
                  end do
                  e = 0.0d0
                  do j = 1, ngauss
                     expterm = -b(j) * rik2
                     if (expterm .gt. expcut)
     &                  e = e + a(j)*exp(expterm)
                  end do
c
c     scale the interaction based on its group membership
c
                  if (use_group)  e = e * fgrp
c
c     increment the overall van der Waals energy components
c
                  ev = ev + e
               end if
            end if
         end do
      end do
      return
      end
c
c
c     ##################################################################
c     ##                                                              ##
c     ##  subroutine egauss0b  --  Gaussian vdw energy for smoothing  ##
c     ##                                                              ##
c     ##################################################################
c
c
c     "egauss0b" calculates the Gaussian expansion van der Waals
c     interaction energy for use with potential energy smoothing
c
c
      subroutine egauss0b
      implicit none
      include 'sizes.i'
      include 'atmtyp.i'
      include 'atoms.i'
      include 'couple.i'
      include 'energi.i'
      include 'group.i'
      include 'math.i'
      include 'usage.i'
      include 'vdw.i'
      include 'vdwpot.i'
      include 'warp.i'
      integer i,j,k,ii,kk
      integer iv,kv,it,kt
      integer iv14(maxatm)
      real*8 e,rik,rik2,rdn
      real*8 eps,rad2,fgrp
      real*8 xi,yi,zi
      real*8 xr,yr,zr
      real*8 erf,expcut,broot
      real*8 expterm,expterm2
      real*8 width,wterm
      real*8 t1,t2,term
      real*8 a(maxgauss)
      real*8 b(maxgauss)
      real*8 xred(maxatm)
      real*8 yred(maxatm)
      real*8 zred(maxatm)
      real*8 vscale(maxatm)
      logical proceed,iuse
      external erf
c
c
c     zero out the van der Waals energy contribution
c
      ev = 0.0d0
c
c     zero out the array marking 1-4 vdw interactions
c
      do i = 1, n
         iv14(i) = 0
      end do
c
c     set the extent of smoothing to be performed
c
      expcut = -50.0d0
      width = 0.0d0
      if (use_dem) then
         width = 4.0d0 * diffv * deform
      else if (use_gda) then
         wterm = (2.0d0/3.0d0) * diffv
      else if (use_tophat) then
         width = max(diffv*deform,0.0001d0)
      end if
c
c     apply any reduction factor to the atomic coordinates
c
      do k = 1, nvdw
         i = ivdw(k)
         iv = ired(i)
         rdn = kred(i)
         xred(i) = rdn*(x(i)-x(iv)) + x(iv)
         yred(i) = rdn*(y(i)-y(iv)) + y(iv)
         zred(i) = rdn*(z(i)-z(iv)) + z(iv)
      end do
c
c     find the van der Waals energy via double loop search
c
      do ii = 1, nvdw-1
         i = ivdw(ii)
         iv = ired(i)
         it = class(i)
         xi = xred(i)
         yi = yred(i)
         zi = zred(i)
         iuse = (use(i) .or. use(iv))
         do j = ii+1, nvdw
            vscale(ivdw(j)) = 1.0d0
         end do
         do j = 1, n12(i)
            vscale(i12(j,i)) = v2scale
         end do
         do j = 1, n13(i)
            vscale(i13(j,i)) = v3scale
         end do
         do j = 1, n14(i)
            vscale(i14(j,i)) = v4scale
            iv14(i14(j,i)) = i
         end do
         do j = 1, n15(i)
            vscale(i15(j,i)) = v5scale
         end do
c
c     decide whether to compute the current interaction
c
         do kk = ii+1, nvdw
            k = ivdw(kk)
            kv = ired(k)
            proceed = .true.
            if (use_group)  call groups (proceed,fgrp,i,k,0,0,0,0)
            if (proceed)  proceed = (iuse .or. use(k) .or. use(kv))
c
c     compute the energy contribution for this interaction
c
            if (proceed) then
               kt = class(k)
               xr = xi - xred(k)
               yr = yi - yred(k)
               zr = zi - zred(k)
               rik2 = xr*xr + yr*yr + zr*zr
c
c     check for an interaction distance less than the cutoff
c
               eps = epsilon(kt,it)
               rad2 = radmin(kt,it)**2
               if (iv14(k) .eq. i) then
                  eps = epsilon4(kt,it)
                  rad2 = radmin4(kt,it)**2
               end if
               eps = eps * vscale(k)
               do j = 1, ngauss
                  a(j) = igauss(1,j) * eps
                  b(j) = igauss(2,j) / rad2
               end do
               e = 0.0d0
c
c     transform the potential function via smoothing
c
               if (use_tophat) then
                  rik = sqrt(rik2)
                  do j = 1, ngauss
                     broot = sqrt(b(j))
                     expterm = -b(j) * (rik+width)**2
                     if (expterm .gt. expcut) then
                        expterm = exp(expterm)
                     else
                        expterm = 0.0d0
                     end if
                     expterm2 = -b(j) * (width-rik)**2
                     if (expterm2 .gt. expcut) then
                        expterm2 = exp(expterm2)
                     else
                        expterm2 = 0.0d0
                     end if
                     term = broot * (expterm-expterm2)
                     term = term + sqrtpi*b(j)*rik
     &                         * (erf(broot*(rik+width))
     &                           +erf(broot*(width-rik)))
                     e = e + term*a(j)/(b(j)*b(j)*broot)
                  end do
                  e = e * 3.0d0/(8.0d0*rik*width**3)
               else
                  if (use_gda)  width = wterm * (m2(i)+m2(k))
                  do j = 1, ngauss
                     t1 = 1.0d0 + b(j)*width
                     t2 = sqrt(t1**3)
                     expterm = -b(j) * rik2 / t1
                     if (expterm .gt. expcut)
     &                  e = e + (a(j)/t2)*exp(expterm)
                  end do
               end if
c
c     scale the interaction based on its group membership
c
               if (use_group)  e = e * fgrp
c
c     increment the overall van der Waals energy components
c
               ev = ev + e
            end if
         end do
      end do
      return
      end
